| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180826
Max Phase: Preclinical
Molecular Formula: C18H24N6O3
Molecular Weight: 372.43
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(Nc2ncnc(NCCC(=O)OC(C)(C)C)n2)cc1
Standard InChI: InChI=1S/C18H24N6O3/c1-12(25)22-13-5-7-14(8-6-13)23-17-21-11-20-16(24-17)19-10-9-15(26)27-18(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,22,25)(H2,19,20,21,23,24)
Standard InChI Key: FQPCIIXSQCSDSG-UHFFFAOYSA-N
Associated Targets(Human)
NPR3 Tchem Atrial natriuretic peptide receptor C (139 Activities)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NPR1 Tclin Atrial natriuretic peptide receptor A (169 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NPR2 Tclin Atrial natriuretic peptide receptor B (11 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Npr3 Atrial natriuretic peptide receptor 3 (20 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Npr3 Atrial natriuretic peptide receptor C (17 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 372.43 | Molecular Weight (Monoisotopic): 372.1910 | AlogP: 2.72 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.77 | CX Basic pKa: 5.18 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.29 |
References
| 1. Smith RJ, Perez-Ternero C, Conole D, Martin C, Myers SH, Hobbs AJ, Selwood DL.. (2022) A Series of Substituted Bis-Aminotriazines Are Activators of the Natriuretic Peptide Receptor C., 65 (7.0): [PMID:35333039] [10.1021/acs.jmedchem.1c01974] |
Source
Source(1):